Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive (MMDBc0029969)
Spectrum Details
| MiMe ID: | MMDBc0029969 |
|---|---|
| Compound Name: | 2-(S-Glutathionyl)acetyl glutathione |
| Derivative IUPAC Name: | (2S)-2-amino-5-{[(1R)-2-[(2-{[(2R)-2-{[(4S)-4-amino-1-hydroxy-5-oxo-5-[(trimethylsilyl)oxy]pentylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulfanyl}acetyl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]imino}-5-[(trimethylsilyl)oxy]pentanoic acid |
| Derivative SMILES: | C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSCC(=O)SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)C(O)=NCC(=O)O |
| Derivative InChIKey: | InChIKey=VGXKHUNFEIZDEY-VJANTYMQSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive |
| Splash Key: | Not Available |
| Notes: | This is a predicted spectrum, and it should only be used as a guide. Further evidence is required to confirm identification. |
Spectrum View
Experimental Conditions
| Ionization Mode: | Positive |
|---|---|
| Ionization Energy: | 70 eV |
| Chromatography Type: | Gas Chromatography Column (GC) |
| Instrument Type: | Single quadrupole, spectrum predicted by CFM-ID(EI) |
| Mass Resolution: | 0.0001 Da |
| Molecular Formula: | C22H34N6O13S2 |
| Molecular Weight (Monoisotopic Mass): | 654.1625 Da |
| Derivative Type: | TMS_2_11 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSCC(=O)SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)C(O)=NCC(=O)O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 747 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available